ACCESSION: MSBNK-ISAS_Dortmund-IA000483
RECORD_TITLE: TXB2-[d4]; LC-ESI-QTOF; MS2; CE: 30.0; R=N/A; [M-H]-
DATE: 2018.11.21
AUTHORS: Nils Hoffmann, Dominik Kopczynski, Bing Peng
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2019, Leibniz Institut fuer Analytische Wissenschaften - ISAS - e.V., Dortmund, Germany
COMMENT: CONFIDENCE standard compound
COMMENT: NATIVE_RUN_ID STD_neg_MSMS_1min0071.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: TXB2-[d4]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₄O₆
CH$EXACT_MASS: 370.23554
CH$SMILES: CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1
CH$LINK: CHEBI CHEBI:28728
CH$LINK: LIPIDMAPS LMFA03030002
CH$LINK: INCHIKEY XNRNNGPBEPRNAR-JQBLCGNGSA-N
CH$LINK: PUBCHEM CID:5283137

AC$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 373.253387451172
MS$FOCUSED_ION: PRECURSOR_M/Z 373.253387451172
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0900000000-b8054b89b60a0ce296f0
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  129.12213442464392 129.122 129.1223 -1.2823141787151164
  155.13791498532103 155.138 155.1379 0.09659355354547183
  173.1121076218203 173.112 173.1119 1.1993503640261238
  181.11701683828773 181.117 181.1172 -1.0112883385163554
  199.1278476792568 199.128 199.1277 0.7416309073368735
  293.2062625706964 293.206 293.2059 1.2365736721575584
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  129.12213442464392 3162.5234000000005 224
  155.13791498532103 1217.052357142857 86
  173.1121076218203 14125.96357142857 999
  181.11701683828773 1051.866685 76
  199.1278476792568 2862.8996 203
  293.2062625706964 300.279474 20
//